[Re:03] Néel temperature

Posted on : April 04, 2017 (Tue) 08:47:53

by Administrator

Dear Karima,

the total energy calculated by the code is the energy per unit-cell. However, in the mean field theory, the magnetic energy to be consider is the energy per magnetic ion. Therefore, if the unit cell contains more than one magnetic ion, this has to be taken into account. For example antiferromagnetic KMnF3 contains two Mn atoms that couples antiferromagnetically to each other. The total energy has to be divided by 2 in this case. Similar happen for ferromagnetic systems with a complex structure: e.g., Nd2Fe14B contains 56 Fe atoms, then the total energy difference should be divided by 56.